N-[2-(2,4-difluorophenyl)-1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 348074
• 分子式: C26H30F2N2O2S
• 平均质量: 472.5904064
• 单一同位素质量: 472.19960565
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2ccc(SC)cc2)CC1)C)C1CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)C1CC1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C26H30F2N2O2S/c1-29(25(31)18-3-4-18)24(15-20-5-8-21(27)16-23(20)28)17-11-13-30(14-12-17)26(32)19-6-9-22(33-2)10-7-19/h5-10,16-18,24H,3-4,11-15H2,1-2H3
• InChIKey: ZOVSVTPUHMTOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[4-(methylthio)benzoyl]-4-piperidinyl}ethyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7518573
• LogD (pH = 7.4): 4.751858
• Log P: 4.751858
• 摩尔折射率: 129.0988 cm^3
• 极化性: 48.825153 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -6.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6